CoO4S
CoO4S is a stable, semiconducting oxide material designed for use in oxygen-evolution catalysis.
About CoO4S
CoO4S is a semiconducting oxide that functions as a catalyst for oxygen-evolution reactions. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a robust candidate for electrochemical research where structural integrity is paramount.
As a member of the oxide oxygen-evolution catalyst class, this compound is investigated for its ability to facilitate the water-splitting process. Its electronic character allows for efficient charge transfer, which is essential for developing high-performance electrodes in sustainable energy applications.
Key Properties
Cross-validated computational properties for CoO4S, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CoO4S. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CoO4S, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.16 | 0.0000 | -6.914 | 3.81 |
| Cmcm (No. 63) | orthorhombic | 2.64 | 0.0011 | -6.913 | 3.90 |
| R3 (No. 146) | trigonal | 0.00 | 0.0438 | -6.478 | 3.11 |
| R3 (No. 146) | trigonal | 0.00 | 0.0481 | -6.473 | 3.03 |
| P21/m (No. 11) | monoclinic | 1.86 | 0.2345 | -6.680 | 1.97 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.75 |
| P21/m (No. 11) | — | — | — | — | — |
Applications
Where CoO4S is used.
Frequently Asked Questions
Common questions about CoO4S, answered from cross-validated data.
What is CoO4S?
CoO4S is a stable, semiconducting oxide material designed for use in oxygen-evolution catalysis.
What is CoO4S used for?
What is the band gap of CoO4S?
Is CoO4S a metal, semiconductor, or insulator?
Is CoO4S thermodynamically stable?
What is the crystal structure of CoO4S?
What is the density of CoO4S?
How many polymorphs of CoO4S are known?
What elements does CoO4S contain?
Where does the data for CoO4S come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the well-known layered transition metal oxides such as LiCoO2 or LiNiO2, which are primarily utilized as cathode materials in lithium-ion batteries, CoO4S is specifically characterized by its sulfur-containing anionic framework. While materials like LaMnO3 and BiFeO3 rely on perovskite-type structures for their catalytic activity, CoO4S offers a distinct chemical environment that potentially alters the binding energy of oxygen intermediates during catalysis.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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